1-[3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

C31H35FN4O — CID 46031108

IUPAC1-[3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(C)c(C2CC(c3ccc(C)c(C)c3)=NN2C(=O)CN2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C31H35FN4O/c1-21-9-10-23(3)26(17-21)30-19-28(25-12-11-22(2)24(4)18-25)33-36(30)31(37)20-34-13-15-35(16-14-34)29-8-6-5-7-27(29)32/h5-12,17-18,30H,13-16,19-20H2,1-4H3
InChIKeyGWPAWZWTALDKAM-UHFFFAOYSA-N
MW498.65 g/mol
LogP5.56
Rot. Bonds5

About 1-[3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

1-[3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 46031108) has the molecular formula C31H35FN4O and a molecular weight of 498.65 g/mol. Its IUPAC name is 1-[3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID46031108
Molecular FormulaC31H35FN4O
Molecular Weight498.65 g/mol
Exact Mass498.28
IUPAC Name1-[3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(C)c(C2CC(c3ccc(C)c(C)c3)=NN2C(=O)CN2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C31H35FN4O/c1-21-9-10-23(3)26(17-21)30-19-28(25-12-11-22(2)24(4)18-25)33-36(30)31(37)20-34-13-15-35(16-14-34)29-8-6-5-7-27(29)32/h5-12,17-18,30H,13-16,19-20H2,1-4H3
InChIKeyGWPAWZWTALDKAM-UHFFFAOYSA-N
XLogP5.56
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (CID 46031108) is 1-[3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is Cc1ccc(C)c(C2CC(c3ccc(C)c(C)c3)=NN2C(=O)CN2CCN(c3ccccc3F)CC2)c1.
What is the InChIKey of 1-[3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is GWPAWZWTALDKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O/c1-21-9-10-23(3)26(17-21)30-19-28(25-12-11-22(2)24(4)18-25)33-36(30)31(37)20-34-13-15-35(16-14-34)29-8-6-5-7-27(29)32/h5-12,17-18,30H,13-16,19-20H2,1-4H3.
What are the key properties of 1-[3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
1-[3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 498.65 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 46031108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).